MolNFT v1 · #54649 · protein
Crystal structure of the mutant bacterial flavin containing monooxygenase in complex with indole
2XVJ · Flavin-containing monooxygenase: “Crystal structure of the mutant bacterial flavin containing monooxygenase in complex with indole”. X-ray diffraction, 4 ligands (FAD, IND, NO3), 12 pockets (best druggability 0.91). MolNFT v1 #54649…
- PDB
- 2XVJ
- Type
- protein
- Length
- 1,337 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin-containing monooxygenase
- EC
- 1.14.13.8
- UniProt
- Q83XK4
- Ligands
- FAD, IND, NO3, OXY
- Pockets
- 12 · best druggability 0.91
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 446 | 31% helix, 20% strand | Q83XK4 |
| B | Flavin-containing monooxygenase (EC 1.14.13.8) | protein | 445 | 30% helix, 20% strand | Q83XK4 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- IND · Indole · ligand · 3 copies · chains A, B, C
- NO3 · Nitrate ion · ion · 3 copies · chains A, B, C
- OXY · Oxygen molecule · ion · 3 copies · chains A, B, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 957 | 0.91 | 0.93 | 143 | FAD, IND, OXY |
| 2 | 941 | 0.85 | 0.86 | 98 | FAD, NO3, IND, OXY |
| 3 | 172 | 0.78 | 0.94 | 35 | empty |
| 4 | 283 | 0.62 | 0.80 | 33 | MES |
| 5 | 251 | 0.60 | 0.80 | 30 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1892 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 321 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2XVJ · Crystal structure of the mutant bacterial flavin containing monooxygenase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q83XK4
- Elsewhere: RCSB PDB 2XVJ · PDBe 2XVJ · UniProt Q83XK4
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